Consensus flow list

Trans-crotonic Acid

fo-42493b88142bbb86

Identity

Type
Neutral molecule
CAS
107-93-7
EC
203-533-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Trans-crotonic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LDHQCZJRKDOVOX-NSCUHMNNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C/C(=O)O
IUPAC name chemrof:IUPAC_name Trans-crotonic Acid
Molecular formula chemrof:molecular_formula C4H6O2
Molecular mass chemrof:molecular_mass 86.09
Monoisotopic mass chemrof:monoisotopic_mass 86.036779, 86.03678
SMILES string chemrof:smiles_string CC=CC(=O)O

Known URLs

34

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:1719943 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=107-93-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41131 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.213 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.249 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.980 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0423 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30880973 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB02074 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8751 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1213528 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/e-2-butenoic-acid enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YW5WZZ4O5Q enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0010720 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J109.464E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J367K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01771 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01771 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01030195 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01030195 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=617 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=75582 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CROTONATE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:BEO enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1213528 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/637090 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2823 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3472 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12867486 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15960983 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24390198 enrich_references.chebi_xrefs
reaxys reaxys:1719943 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q414207 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Crotonic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
7adbfb81-f137-4f89-8771-a93969a27304 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7bee8d65-0600-4d73-a7ee-b488a74a9271 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
39c2f415-5a36-4291-8b61-1cd5b6bdcbe9 Environmental → Air → Indoor EF 3.1 kg 2
a20ac1cd-0776-453e-9b5f-ba4fbd915930 Environmental → Air → Long-term EF 3.1 kg 0
d7c85d20-49e5-451c-896b-7f9729c3d119 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
23af0f4d-7ceb-4cf0-acc0-1a5d27c888c8 Environmental → Air → Unknown EF 3.1 kg 2
926b0f4b-ba5e-478a-abd1-2640644bbc25 Environmental → Ground → Agricultural EF 3.1 kg 2
089dc34c-06de-4f3d-8cbf-df95af4a520a Environmental → Ground → Non-agricultural EF 3.1 kg 2
54670fa8-fb2f-4645-a079-650b7c4fd547 Environmental → Ground → Unknown EF 3.1 kg 2
6d44673f-fa8c-451c-8d2f-626c95cca63a Environmental → Water → Long-term EF 3.1 kg 0
4c631f49-bb06-4da3-9285-5f325495d895 Environmental → Water → Ocean EF 3.1 kg 2
f954566f-ec30-406c-9110-d7e7848be4ec Environmental → Water → Surface water EF 3.1 kg 2
45c1343c-6495-4df6-9717-358ba3dabbc6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-42493b88142bbb86",
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    },
    {
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  "properties": {
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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